1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H27N7O2 — CID 138537069

IUPAC1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(OC2CCC2)n1
InChIInChI=1S/C25H27N7O2/c1-2-31-24(33)20-15-27-25(28-18-10-9-16-11-12-26-14-17(16)13-18)30-23(20)32(31)21-7-4-8-22(29-21)34-19-5-3-6-19/h4,7-10,13,15,19,26H,2-3,5-6,11-12,14H2,1H3,(H,27,28,30)
InChIKeyNQSLDFNXMMFHAV-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.32
Rot. Bonds6

About 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537069) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537069
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(OC2CCC2)n1
InChIInChI=1S/C25H27N7O2/c1-2-31-24(33)20-15-27-25(28-18-10-9-16-11-12-26-14-17(16)13-18)30-23(20)32(31)21-7-4-8-22(29-21)34-19-5-3-6-19/h4,7-10,13,15,19,26H,2-3,5-6,11-12,14H2,1H3,(H,27,28,30)
InChIKeyNQSLDFNXMMFHAV-UHFFFAOYSA-N
XLogP3.32
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138523168
2-cyclopropyl-1-[6-(oxetan-3-yloxy)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537366
1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536035
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
3-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 138537068
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
2-cyclopropyl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536155
N-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylacetamide
CID 138536223
1-(2-tert-butyl-1,3-thiazol-4-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536973
1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537329
2-propan-2-yl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536273
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537069) is 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(OC2CCC2)n1.
What is the InChIKey of 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NQSLDFNXMMFHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-2-31-24(33)20-15-27-25(28-18-10-9-16-11-12-26-14-17(16)13-18)30-23(20)32(31)21-7-4-8-22(29-21)34-19-5-3-6-19/h4,7-10,13,15,19,26H,2-3,5-6,11-12,14H2,1H3,(H,27,28,30).
What are the key properties of 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 457.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).